G2 study of triplet [H4, Si, P]+ potential energy surface: Mechanism for reaction of P+ (3P) with silane. - Elso M. Cruz; Xabier Lopez; Martín Sarobe; Fernando P. Cossío; Jesus M. Ugalde (J. Comput. Chem., 1997)

Quantum mechanical calculations on phosphate hydrolysis reactions. - Jose M. Mercero; Paul Barrett; Cheuk W. Lam; Joseph E. Fowler; Jesus M. Ugalde; Lee G. Pedersen (J. Comput. Chem., 2000)

Iterative diagonalization for orbital optimization in natural orbital functional theory. - Mario Piris; Jesus M. Ugalde (J. Comput. Chem., 2009)

Electron-pair density decomposition for core-valence separable systems. - Jian Wang 008; Yu Wang; Jesus M. Ugalde (J. Comput. Chem., 2012)

Second-Row Transition-Metal Doping of (ZniSi), i = 12, 16 Nanoclusters: Structural and Magnetic Properties. - Elisa Jimenez-Izal; Jon M. Matxain; Mario Piris; Jesus M. Ugalde (Comput., 2013)